UCSF

ZINC64540588

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 28 Yes

Popular Name: 4-[[1-(3-methylbut-2-enyl)-5-(m-tolyl)indol-3-yl]methyl]morpholine 4-[[1-(3-methylbut-2-enyl)-5-(m-…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.68 12.1 -7.06 0 3 0 17 374.528 5 ↓
Mid Mid (pH 6-8) 5.68 14.36 -40.35 1 3 1 19 375.536 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ICMT-1-E Isoprenylcysteine Carboxyl Methyltransferase (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ICMT_HUMAN O60725 Isoprenylcysteine Carboxyl Methyltransferase, Human 2000 0.28 Binding ≤ 10μM

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.